N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 717668
• Molecular Formular: C18H25FN4
• Molecular Mass: 316.4163032
• Monoisotopic Mass: 316.20632504
• SMILES: n1(c(cnc1C)CNC1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1cnc(n1C)C
• InChI: InChI=1S/C18H25FN4/c1-14-20-10-17(22(14)2)11-21-16-7-5-9-23(13-16)12-15-6-3-4-8-18(15)19/h3-4,6,8,10,16,21H,5,7,9,11-13H2,1-2H3
• InChIKey: QDJILIFAWBXPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-[(2,3-dimethylimidazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• Synonyms: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-(2-fluorobenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5334059
• LogD (pH = 7.4): 0.6952313
• Log P: 2.0312507
• Molar Refractivity: 91.535 cm^3
• Polarizability: 35.11915 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -2.5
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5